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K4Rb

Alexandria ALEX

Alex-ID: agm040544862 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K4Rb
Alex-ID
agm040544862
Elements
2
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,511.54
ų
Cell a
4.6868
Å
Cell b
13.6265
Å
Cell c
24.9100
Å
α angle
74.54
°
β angle
80.63
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Rb
K
16.00 · 80.0%
Rb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-21.3742
eV
Raw total energy
-21.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
13.3133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2380_spg2

Decomposition

Rb K

Computed at

2025-02-07 08:58:21

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040544862).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm040544862
data_agm040544862
_cell_length_a     4.68676
_cell_length_b     13.62650
_cell_length_c     24.91005
_cell_angle_alpha  74.54387
_cell_angle_beta   80.63187
_cell_angle_gamma  89.80403
_cell_volume       1511.53935
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.18794 0.59927 0.29942 1.00000
  K2 K 0.81200 0.40048 0.70109 1.00000
  K3 K 0.61018 0.80497 0.90215 1.00000
  K4 K 0.39897 0.19455 0.09806 1.00000
  K5 K 0.00287 0.99997 0.00002 1.00000
  K6 K 0.99796 0.99976 0.50027 1.00000
  K7 K 0.20917 0.09952 0.80120 1.00000
  K8 K 0.79279 0.89941 0.19877 1.00000
  K9 K 0.60525 0.29314 0.90204 1.00000
  K10 K 0.18727 0.10106 0.29863 1.00000
  K11 K 0.39670 0.70647 0.09771 1.00000
  K12 K 0.80670 0.89970 0.70078 1.00000
  K13 K 0.40494 0.69951 0.60074 1.00000
  K14 K 0.59217 0.29948 0.39949 1.00000
  K15 K 0.99761 0.50062 0.49977 1.00000
  K16 K 0.00541 0.49938 0.00003 1.00000
  Rb1 Rb 0.21013 0.59954 0.80238 1.00000
  Rb2 Rb 0.78833 0.40143 0.19766 1.00000
  Rb3 Rb 0.59003 0.80101 0.39934 1.00000
  Rb4 Rb 0.40356 0.20073 0.60045 1.00000
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